Entering Gaussian System, Link 0=g03 Input=aurelie_opt+freq_dft2_propene.com Output=aurelie_opt+freq_dft2_propene.log Initial command: /Users/aurelie/gaussian03/g03/l1.exe /Users/aurelie/work/Gau-1532.inp -scrdir=/Users/aurelie/work/ Entering Link 1 = /Users/aurelie/gaussian03/g03/l1.exe PID= 1533. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32M-G03RevE.01 11-Sep-2007 19-Feb-2009 ****************************************** %chk=aurelie_opt+freq_dft2_propene %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ Propene en dft 6-21G* freq+opt ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.88 -0.2 0. H -2.34684 -1.1277 0. H -3.95 -0.2 0. C -2.20473 0.97498 0. H -2.73789 1.90268 0. C -0.66473 0.97498 0. H -0.30806 0.47056 -0.87364 H -0.30806 1.98378 -0.00002 H -0.30806 0.47059 0.87366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 59.9989 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 179.9989 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -60.0011 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -120.0011 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -0.0011 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 119.9989 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 40 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880000 -0.200000 0.000000 2 1 0 -2.346836 -1.127705 0.000000 3 1 0 -3.950000 -0.200000 0.000000 4 6 0 -2.204726 0.974977 0.000000 5 1 0 -2.737890 1.902682 0.000000 6 6 0 -0.664726 0.974977 0.000000 7 1 0 -0.308059 0.470558 -0.873642 8 1 0 -0.308059 1.983783 -0.000019 9 1 0 -0.308059 0.470591 0.873661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.797816 2.733917 3.804817 2.148263 2.952678 8 H 3.373987 3.719942 4.246486 2.148263 2.431183 9 H 2.797831 2.733944 3.804827 2.148263 2.952667 6 7 8 9 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267758 -0.250018 0.000000 2 1 0 -1.198196 -1.317754 0.000000 3 1 0 -2.228162 0.221706 0.000000 4 6 0 -0.143644 0.506907 0.000000 5 1 0 -0.213207 1.574644 0.000000 6 6 0 1.238620 -0.172023 0.000000 7 1 0 1.336374 -0.782018 -0.873642 8 1 0 2.003500 0.576214 -0.000019 9 1 0 1.336389 -0.781988 0.873661 --------------------------------------------------------------------- Rotational constants (GHZ): 43.6201498 9.4287142 8.1369765 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5764433504 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3160749. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -117.900089356 A.U. after 12 cycles Convg = 0.6237D-08 -V/T = 2.0097 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18661 -10.17213 -10.16948 -0.77474 -0.67901 Alpha occ. eigenvalues -- -0.55380 -0.46049 -0.41498 -0.41445 -0.36677 Alpha occ. eigenvalues -- -0.34342 -0.24410 Alpha virt. eigenvalues -- 0.01870 0.11740 0.13690 0.15637 0.18879 Alpha virt. eigenvalues -- 0.19650 0.20220 0.27997 0.33468 0.49996 Alpha virt. eigenvalues -- 0.53501 0.55145 0.57985 0.60815 0.67372 Alpha virt. eigenvalues -- 0.67546 0.75307 0.77022 0.87579 0.89983 Alpha virt. eigenvalues -- 0.90444 0.93418 0.95413 0.98646 1.10927 Alpha virt. eigenvalues -- 1.25868 1.28515 1.42872 1.48150 1.70387 Alpha virt. eigenvalues -- 1.80367 1.86799 1.97174 2.11888 2.12094 Alpha virt. eigenvalues -- 2.20620 2.23676 2.28439 2.44603 2.52770 Alpha virt. eigenvalues -- 2.73265 2.80194 4.10629 4.19928 4.39508 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.994203 0.376023 0.369408 0.684729 -0.043238 -0.047694 2 H 0.376023 0.572980 -0.042237 -0.041302 0.005967 -0.010807 3 H 0.369408 -0.042237 0.566842 -0.028065 -0.007603 0.005384 4 C 0.684729 -0.041302 -0.028065 4.806937 0.375278 0.375910 5 H -0.043238 0.005967 -0.007603 0.375278 0.586092 -0.052480 6 C -0.047694 -0.010807 0.005384 0.375910 -0.052480 5.079779 7 H -0.007658 0.002311 -0.000061 -0.031538 0.003415 0.380419 8 H 0.004309 0.000175 -0.000215 -0.026715 -0.004122 0.373917 9 H -0.007658 0.002311 -0.000061 -0.031538 0.003415 0.380418 7 8 9 1 C -0.007658 0.004309 -0.007658 2 H 0.002311 0.000175 0.002311 3 H -0.000061 -0.000215 -0.000061 4 C -0.031538 -0.026715 -0.031538 5 H 0.003415 -0.004122 0.003415 6 C 0.380419 0.373917 0.380418 7 H 0.543026 -0.029287 -0.028490 8 H -0.029287 0.560453 -0.029287 9 H -0.028490 -0.029287 0.543026 Mulliken atomic charges: 1 1 C -0.322423 2 H 0.134579 3 H 0.136609 4 C -0.083695 5 H 0.133275 6 C -0.484845 7 H 0.167863 8 H 0.150773 9 H 0.167863 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.051235 2 H 0.000000 3 H 0.000000 4 C 0.049581 5 H 0.000000 6 C 0.001654 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 195.2484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3326 Y= 0.0214 Z= 0.0000 Tot= 0.3333 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1641 YY= -18.4261 ZZ= -21.1541 XY= 0.0187 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4174 YY= 1.1553 ZZ= -1.5727 XY= 0.0187 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7076 YYY= 0.5561 ZZZ= 0.0000 XYY= -0.1477 XXY= 0.9729 XXZ= 0.0000 XZZ= 1.9631 YZZ= -0.7929 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -176.4200 YYYY= -52.0564 ZZZZ= -28.0763 XXXY= -0.2772 XXXZ= 0.0000 YYYX= 0.6291 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -38.3805 XXZZ= -36.3853 YYZZ= -13.9339 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9122 N-N= 7.057644335044D+01 E-N=-4.133945952341D+02 KE= 1.167716998624D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012383488 0.039506937 -0.000000036 2 1 0.002836167 -0.012523985 -0.000000038 3 1 -0.011943736 -0.004824544 0.000000036 4 6 0.010008940 -0.042637897 -0.000000030 5 1 -0.004838290 0.011711288 0.000000057 6 6 -0.036355902 0.009336979 -0.000000128 7 1 0.008795860 -0.007454423 -0.013298252 8 1 0.010317574 0.014339519 -0.000000294 9 1 0.008795900 -0.007453873 0.013298684 ------------------------------------------------------------------- Cartesian Forces: Max 0.042637897 RMS 0.015473121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020844884 RMS 0.008714942 Search for a local minimum. Step number 1 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.01219 0.02681 0.02681 0.07243 Eigenvalues --- 0.07243 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.28519 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.539301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.73337727D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03510687 RMS(Int)= 0.00072082 Iteration 2 RMS(Cart)= 0.00067755 RMS(Int)= 0.00013174 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00013174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01227 0.00000 0.03237 0.03237 2.05438 R2 2.02201 0.01194 0.00000 0.03151 0.03151 2.05352 R3 2.56096 -0.02084 0.00000 -0.03818 -0.03818 2.52278 R4 2.02201 0.01256 0.00000 0.03315 0.03315 2.05516 R5 2.91018 -0.00845 0.00000 -0.02893 -0.02893 2.88125 R6 2.02201 0.01730 0.00000 0.04565 0.04565 2.06766 R7 2.02201 0.01696 0.00000 0.04474 0.04474 2.06675 R8 2.02201 0.01730 0.00000 0.04565 0.04565 2.06766 A1 2.09241 -0.00580 0.00000 -0.03479 -0.03479 2.05763 A2 2.09836 0.00185 0.00000 0.01108 0.01108 2.10944 A3 2.09241 0.00395 0.00000 0.02371 0.02371 2.11612 A4 2.09836 -0.00519 0.00000 -0.02028 -0.02028 2.07808 A5 2.09241 0.01371 0.00000 0.06046 0.06046 2.15287 A6 2.09241 -0.00851 0.00000 -0.04018 -0.04018 2.05223 A7 1.91063 0.00282 0.00000 0.01647 0.01623 1.92687 A8 1.91063 0.00585 0.00000 0.03601 0.03565 1.94628 A9 1.91063 0.00282 0.00000 0.01647 0.01623 1.92687 A10 1.91063 -0.00416 0.00000 -0.02401 -0.02435 1.88629 A11 1.91063 -0.00318 0.00000 -0.02094 -0.02105 1.88959 A12 1.91063 -0.00416 0.00000 -0.02401 -0.02435 1.88628 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04718 -0.00022 0.00000 -0.00274 -0.00283 1.04435 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D7 -1.04722 0.00022 0.00000 0.00273 0.00282 -1.04440 D8 -2.09441 -0.00022 0.00000 -0.00274 -0.00283 -2.09724 D9 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D10 2.09438 0.00022 0.00000 0.00273 0.00282 2.09720 Item Value Threshold Converged? Maximum Force 0.020845 0.000450 NO RMS Force 0.008715 0.000300 NO Maximum Displacement 0.083444 0.001800 NO RMS Displacement 0.034973 0.001200 NO Predicted change in Energy=-3.443029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893972 -0.197326 -0.000001 2 1 0 -2.390993 -1.161104 -0.000003 3 1 0 -3.980629 -0.190990 0.000001 4 6 0 -2.194869 0.939985 0.000000 5 1 0 -2.728018 1.887878 0.000002 6 6 0 -0.670908 0.987123 0.000000 7 1 0 -0.273742 0.483871 -0.886668 8 1 0 -0.301480 2.016516 -0.000022 9 1 0 -0.273743 0.483911 0.886691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087132 0.000000 3 H 1.086675 1.862274 0.000000 4 C 1.334998 2.110222 2.113774 0.000000 5 H 2.091797 3.067552 2.427082 1.087542 0.000000 6 C 2.518915 2.752012 3.513147 1.524690 2.245676 7 H 2.848827 2.823981 3.870740 2.164475 2.963256 8 H 3.409121 3.803068 4.290596 2.178036 2.429945 9 H 2.848843 2.824012 3.870751 2.164475 2.963242 6 7 8 9 6 C 0.000000 7 H 1.094159 0.000000 8 H 1.093676 1.770850 0.000000 9 H 1.094159 1.773360 1.770849 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276270 -0.233615 -0.000001 2 1 0 -1.253978 -1.320518 -0.000003 3 1 0 -2.246918 0.254961 0.000001 4 6 0 -0.144581 0.474552 0.000000 5 1 0 -0.200959 1.560632 0.000002 6 6 0 1.241582 -0.160453 0.000000 7 1 0 1.373736 -0.787779 -0.886668 8 1 0 2.029980 0.597541 -0.000022 9 1 0 1.373753 -0.787744 0.886691 --------------------------------------------------------------------- Rotational constants (GHZ): 45.3951075 9.2688291 8.0876088 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.4003386088 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3160895. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -117.903951103 A.U. after 12 cycles Convg = 0.2496D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000511876 0.005430203 -0.000000059 2 1 -0.001631122 -0.001894938 -0.000000017 3 1 0.000141202 -0.001900446 0.000000004 4 6 0.005875350 -0.004580763 -0.000000013 5 1 0.000019745 0.001474683 0.000000089 6 6 -0.009865410 0.002457433 -0.000000080 7 1 0.002142734 -0.000487898 -0.000330495 8 1 0.000662924 -0.000010491 -0.000000034 9 1 0.002142701 -0.000487783 0.000330606 ------------------------------------------------------------------- Cartesian Forces: Max 0.009865410 RMS 0.002795447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004867017 RMS 0.001663084 Search for a local minimum. Step number 2 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.12D+00 RLast= 1.50D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.01231 0.02681 0.02681 0.06913 Eigenvalues --- 0.07047 0.13995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16225 0.20580 0.27637 0.37036 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39551 Eigenvalues --- 0.547371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.15805035D-04. Quartic linear search produced a step of 0.19349. Iteration 1 RMS(Cart)= 0.01919747 RMS(Int)= 0.00024278 Iteration 2 RMS(Cart)= 0.00021635 RMS(Int)= 0.00005182 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05438 0.00092 0.00626 -0.00179 0.00447 2.05885 R2 2.05352 -0.00015 0.00610 -0.00511 0.00099 2.05451 R3 2.52278 -0.00088 -0.00739 0.00367 -0.00372 2.51907 R4 2.05516 0.00128 0.00641 -0.00078 0.00564 2.06079 R5 2.88125 -0.00487 -0.00560 -0.01611 -0.02171 2.85953 R6 2.06766 0.00127 0.00883 -0.00263 0.00621 2.07387 R7 2.06675 0.00021 0.00866 -0.00588 0.00277 2.06952 R8 2.06766 0.00127 0.00883 -0.00263 0.00621 2.07387 A1 2.05763 -0.00289 -0.00673 -0.01649 -0.02322 2.03440 A2 2.10944 0.00189 0.00214 0.01244 0.01458 2.12402 A3 2.11612 0.00100 0.00459 0.00405 0.00864 2.12476 A4 2.07808 -0.00121 -0.00392 -0.00206 -0.00598 2.07210 A5 2.15287 0.00395 0.01170 0.01260 0.02430 2.17718 A6 2.05223 -0.00274 -0.00778 -0.01055 -0.01832 2.03391 A7 1.92687 0.00205 0.00314 0.01308 0.01609 1.94296 A8 1.94628 0.00008 0.00690 -0.00481 0.00199 1.94827 A9 1.92687 0.00205 0.00314 0.01308 0.01609 1.94296 A10 1.88629 -0.00117 -0.00471 -0.00544 -0.01024 1.87605 A11 1.88959 -0.00203 -0.00407 -0.01145 -0.01568 1.87391 A12 1.88628 -0.00117 -0.00471 -0.00544 -0.01024 1.87605 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04435 0.00005 -0.00055 0.00122 0.00070 1.04504 D6 3.14157 0.00000 0.00000 -0.00002 -0.00003 3.14154 D7 -1.04440 -0.00005 0.00055 -0.00127 -0.00075 -1.04514 D8 -2.09724 0.00005 -0.00055 0.00122 0.00070 -2.09655 D9 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00005 D10 2.09720 -0.00005 0.00055 -0.00127 -0.00075 2.09645 Item Value Threshold Converged? Maximum Force 0.004867 0.000450 NO RMS Force 0.001663 0.000300 NO Maximum Displacement 0.060544 0.001800 NO RMS Displacement 0.019219 0.001200 NO Predicted change in Energy=-2.513330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.899852 -0.198729 -0.000005 2 1 0 -2.423031 -1.178344 -0.000018 3 1 0 -3.986990 -0.187182 0.000000 4 6 0 -2.186589 0.927429 0.000004 5 1 0 -2.714103 1.881878 0.000017 6 6 0 -0.674710 0.990648 0.000001 7 1 0 -0.254563 0.494715 -0.884254 8 1 0 -0.313954 2.024666 -0.000039 9 1 0 -0.254562 0.494783 0.884294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089497 0.000000 3 H 1.087199 1.851586 0.000000 4 C 1.333032 2.119005 2.117499 0.000000 5 H 2.088882 3.074034 2.429249 1.090525 0.000000 6 C 2.523069 2.785885 3.515463 1.513200 2.225626 7 H 2.874077 2.878064 3.895883 2.168382 2.958968 8 H 3.410331 3.835034 4.287595 2.170413 2.404393 9 H 2.874109 2.878128 3.895905 2.168382 2.958939 6 7 8 9 6 C 0.000000 7 H 1.097443 0.000000 8 H 1.095143 1.768082 0.000000 9 H 1.097443 1.768548 1.768082 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281761 -0.225792 -0.000005 2 1 0 -1.293893 -1.315222 -0.000018 3 1 0 -2.248728 0.271176 0.000000 4 6 0 -0.139841 0.461952 0.000004 5 1 0 -0.184304 1.551570 0.000017 6 6 0 1.240404 -0.158289 0.000001 7 1 0 1.394108 -0.789834 -0.884254 8 1 0 2.025863 0.604858 -0.000039 9 1 0 1.394140 -0.789773 0.884294 --------------------------------------------------------------------- Rotational constants (GHZ): 46.3088556 9.2165791 8.0738338 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.4338664175 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3160895. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -117.904233257 A.U. after 10 cycles Convg = 0.6406D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000351150 -0.000321023 -0.000000141 2 1 -0.000515164 0.000190485 -0.000000044 3 1 0.000377728 -0.000149416 0.000000036 4 6 0.000736316 0.000685152 -0.000000043 5 1 -0.000038031 -0.000419100 0.000000174 6 6 -0.000343606 0.000371463 -0.000000203 7 1 0.000194991 0.000082354 0.000497372 8 1 -0.000256110 -0.000522451 -0.000000024 9 1 0.000195027 0.000082535 -0.000497128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736316 RMS 0.000336677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000616249 RMS 0.000315588 Search for a local minimum. Step number 3 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.12D+00 RLast= 5.82D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.01238 0.02681 0.02681 0.06822 Eigenvalues --- 0.06876 0.12109 0.16000 0.16000 0.16000 Eigenvalues --- 0.16118 0.16257 0.20196 0.28098 0.37135 Eigenvalues --- 0.37230 0.37230 0.37230 0.37258 0.40699 Eigenvalues --- 0.553731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.45896901D-06. Quartic linear search produced a step of 0.10374. Iteration 1 RMS(Cart)= 0.00405272 RMS(Int)= 0.00000978 Iteration 2 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000460 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05885 -0.00040 0.00046 -0.00124 -0.00078 2.05807 R2 2.05451 -0.00038 0.00010 -0.00088 -0.00078 2.05373 R3 2.51907 0.00050 -0.00039 0.00096 0.00058 2.51964 R4 2.06079 -0.00035 0.00058 -0.00120 -0.00061 2.06018 R5 2.85953 -0.00021 -0.00225 0.00088 -0.00138 2.85816 R6 2.07387 -0.00036 0.00064 -0.00116 -0.00052 2.07334 R7 2.06952 -0.00058 0.00029 -0.00150 -0.00121 2.06831 R8 2.07387 -0.00036 0.00064 -0.00116 -0.00052 2.07335 A1 2.03440 -0.00036 -0.00241 -0.00071 -0.00312 2.03128 A2 2.12402 0.00043 0.00151 0.00169 0.00320 2.12722 A3 2.12476 -0.00007 0.00090 -0.00097 -0.00008 2.12469 A4 2.07210 -0.00055 -0.00062 -0.00283 -0.00345 2.06865 A5 2.17718 0.00062 0.00252 0.00148 0.00400 2.18117 A6 2.03391 -0.00007 -0.00190 0.00136 -0.00054 2.03337 A7 1.94296 0.00043 0.00167 0.00156 0.00322 1.94617 A8 1.94827 -0.00023 0.00021 -0.00126 -0.00105 1.94722 A9 1.94296 0.00043 0.00167 0.00156 0.00322 1.94617 A10 1.87605 -0.00009 -0.00106 0.00020 -0.00087 1.87518 A11 1.87391 -0.00049 -0.00163 -0.00238 -0.00403 1.86988 A12 1.87605 -0.00009 -0.00106 0.00020 -0.00087 1.87518 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04504 -0.00002 0.00007 -0.00051 -0.00043 1.04461 D6 3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14149 D7 -1.04514 0.00002 -0.00008 0.00041 0.00033 -1.04481 D8 -2.09655 -0.00002 0.00007 -0.00051 -0.00044 -2.09698 D9 -0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00010 D10 2.09645 0.00002 -0.00008 0.00041 0.00033 2.09678 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.012838 0.001800 NO RMS Displacement 0.004052 0.001200 NO Predicted change in Energy=-7.265131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901137 -0.199278 -0.000014 2 1 0 -2.429825 -1.181097 -0.000050 3 1 0 -3.987834 -0.185225 0.000000 4 6 0 -2.185199 0.925542 0.000013 5 1 0 -2.713719 1.879064 0.000047 6 6 0 -0.674161 0.991398 0.000002 7 1 0 -0.249979 0.496754 -0.882705 8 1 0 -0.316527 2.025824 -0.000073 9 1 0 -0.249973 0.496883 0.882779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089085 0.000000 3 H 1.086787 1.849095 0.000000 4 C 1.333337 2.120795 2.117380 0.000000 5 H 2.086776 3.073302 2.425831 1.090201 0.000000 6 C 2.525298 2.793222 3.516371 1.512472 2.224354 7 H 2.879626 2.888943 3.900746 2.169821 2.959738 8 H 3.410467 3.840621 4.285700 2.168537 2.401680 9 H 2.879693 2.889075 3.900791 2.169821 2.959677 6 7 8 9 6 C 0.000000 7 H 1.097167 0.000000 8 H 1.094504 1.766783 0.000000 9 H 1.097167 1.765484 1.766782 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283161 -0.225106 -0.000014 2 1 0 -1.301397 -1.314038 -0.000050 3 1 0 -2.248522 0.274076 -0.000001 4 6 0 -0.139325 0.460042 0.000012 5 1 0 -0.184912 1.549290 0.000047 6 6 0 1.241238 -0.157709 0.000002 7 1 0 1.399016 -0.789934 -0.882705 8 1 0 2.024222 0.607062 -0.000073 9 1 0 1.399078 -0.789822 0.882779 --------------------------------------------------------------------- Rotational constants (GHZ): 46.4714153 9.1996897 8.0643766 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.4291510185 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3160895. SCF Done: E(RB+HF-LYP) = -117.904241332 A.U. after 8 cycles Convg = 0.3929D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007387 -0.000214793 -0.000000291 2 1 -0.000086487 0.000063755 -0.000000100 3 1 0.000067088 0.000056063 0.000000076 4 6 0.000158228 0.000224029 -0.000000043 5 1 -0.000009501 -0.000118800 0.000000354 6 6 0.000097716 0.000064581 -0.000000438 7 1 -0.000054907 0.000019054 0.000106544 8 1 -0.000109930 -0.000113388 -0.000000081 9 1 -0.000054820 0.000019496 -0.000106020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224029 RMS 0.000090845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143844 RMS 0.000070047 Search for a local minimum. Step number 4 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.11D+00 RLast= 9.70D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.01236 0.02681 0.02681 0.06812 Eigenvalues --- 0.06815 0.12001 0.15689 0.16000 0.16000 Eigenvalues --- 0.16149 0.16340 0.19894 0.28304 0.36867 Eigenvalues --- 0.37185 0.37230 0.37230 0.37248 0.37934 Eigenvalues --- 0.543871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.48065285D-07. Quartic linear search produced a step of 0.13019. Iteration 1 RMS(Cart)= 0.00068430 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05807 -0.00010 -0.00010 -0.00017 -0.00027 2.05780 R2 2.05373 -0.00007 -0.00010 -0.00008 -0.00018 2.05355 R3 2.51964 0.00009 0.00008 0.00009 0.00016 2.51981 R4 2.06018 -0.00010 -0.00008 -0.00020 -0.00028 2.05990 R5 2.85816 -0.00012 -0.00018 -0.00035 -0.00053 2.85763 R6 2.07334 -0.00011 -0.00007 -0.00024 -0.00031 2.07304 R7 2.06831 -0.00014 -0.00016 -0.00025 -0.00041 2.06790 R8 2.07335 -0.00011 -0.00007 -0.00024 -0.00031 2.07304 A1 2.03128 0.00000 -0.00041 0.00032 -0.00008 2.03120 A2 2.12722 0.00011 0.00042 0.00045 0.00087 2.12809 A3 2.12469 -0.00012 -0.00001 -0.00078 -0.00079 2.12390 A4 2.06865 -0.00010 -0.00045 -0.00030 -0.00075 2.06789 A5 2.18117 0.00007 0.00052 -0.00001 0.00051 2.18168 A6 2.03337 0.00003 -0.00007 0.00031 0.00024 2.03361 A7 1.94617 0.00000 0.00042 -0.00038 0.00004 1.94621 A8 1.94722 -0.00008 -0.00014 -0.00033 -0.00047 1.94675 A9 1.94617 0.00000 0.00042 -0.00038 0.00004 1.94621 A10 1.87518 0.00005 -0.00011 0.00049 0.00037 1.87556 A11 1.86988 -0.00001 -0.00052 0.00020 -0.00032 1.86956 A12 1.87518 0.00005 -0.00011 0.00048 0.00037 1.87555 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D5 1.04461 -0.00001 -0.00006 -0.00024 -0.00030 1.04431 D6 3.14149 0.00000 -0.00001 -0.00011 -0.00012 3.14138 D7 -1.04481 0.00001 0.00004 0.00002 0.00006 -1.04475 D8 -2.09698 -0.00001 -0.00006 -0.00024 -0.00030 -2.09728 D9 -0.00010 0.00000 -0.00001 -0.00011 -0.00012 -0.00022 D10 2.09678 0.00001 0.00004 0.00002 0.00006 2.09683 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.001808 0.001800 NO RMS Displacement 0.000684 0.001200 YES Predicted change in Energy=-3.318242D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900968 -0.199468 -0.000033 2 1 0 -2.430781 -1.181668 -0.000120 3 1 0 -3.987554 -0.184328 -0.000002 4 6 0 -2.184740 0.925271 0.000031 5 1 0 -2.713703 1.878380 0.000114 6 6 0 -0.674002 0.991561 0.000006 7 1 0 -0.249697 0.496899 -0.882431 8 1 0 -0.317230 2.026055 -0.000148 9 1 0 -0.249681 0.497162 0.882582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088940 0.000000 3 H 1.086692 1.848845 0.000000 4 C 1.333424 2.121256 2.116920 0.000000 5 H 2.086270 3.073099 2.424348 1.090055 0.000000 6 C 2.525455 2.794494 3.516012 1.512191 2.224146 7 H 2.879720 2.890188 3.900555 2.169477 2.959510 8 H 3.410081 3.841430 4.284516 2.167791 2.401019 9 H 2.879866 2.890473 3.900652 2.169476 2.959378 6 7 8 9 6 C 0.000000 7 H 1.097005 0.000000 8 H 1.094287 1.766720 0.000000 9 H 1.097005 1.765013 1.766717 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283243 -0.225051 -0.000034 2 1 0 -1.302803 -1.313815 -0.000121 3 1 0 -2.247953 0.275185 -0.000003 4 6 0 -0.139093 0.459742 0.000031 5 1 0 -0.185114 1.548825 0.000113 6 6 0 1.241313 -0.157672 0.000005 7 1 0 1.399108 -0.789990 -0.882432 8 1 0 2.023661 0.607440 -0.000149 9 1 0 1.399240 -0.789762 0.882581 --------------------------------------------------------------------- Rotational constants (GHZ): 46.4951152 9.1992109 8.0645066 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.4338243372 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3160895. SCF Done: E(RB+HF-LYP) = -117.904241688 A.U. after 7 cycles Convg = 0.5947D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000727 -0.000045658 -0.000000618 2 1 0.000000014 0.000006582 -0.000000220 3 1 -0.000007771 0.000021055 0.000000179 4 6 -0.000006646 0.000012149 -0.000000147 5 1 -0.000018227 -0.000008271 0.000000780 6 6 0.000061127 0.000014786 -0.000000934 7 1 -0.000012049 0.000002136 0.000002167 8 1 -0.000005329 -0.000005904 -0.000000186 9 1 -0.000011846 0.000003125 -0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061127 RMS 0.000016723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033699 RMS 0.000012581 Search for a local minimum. Step number 5 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.07D+00 RLast= 1.98D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.01236 0.02681 0.02681 0.06793 Eigenvalues --- 0.06814 0.11749 0.13585 0.16000 0.16010 Eigenvalues --- 0.16262 0.16366 0.19756 0.29713 0.36838 Eigenvalues --- 0.37171 0.37230 0.37244 0.37291 0.39642 Eigenvalues --- 0.544761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.38923941D-08. Quartic linear search produced a step of 0.10051. Iteration 1 RMS(Cart)= 0.00019530 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00001 -0.00003 -0.00001 -0.00004 2.05776 R2 2.05355 0.00001 -0.00002 0.00003 0.00001 2.05356 R3 2.51981 0.00002 0.00002 0.00003 0.00005 2.51986 R4 2.05990 0.00000 -0.00003 0.00002 -0.00001 2.05989 R5 2.85763 0.00003 -0.00005 0.00017 0.00011 2.85774 R6 2.07304 -0.00001 -0.00003 -0.00001 -0.00004 2.07300 R7 2.06790 -0.00001 -0.00004 -0.00001 -0.00005 2.06786 R8 2.07304 -0.00001 -0.00003 -0.00001 -0.00004 2.07300 A1 2.03120 0.00002 -0.00001 0.00012 0.00012 2.03131 A2 2.12809 0.00001 0.00009 0.00004 0.00012 2.12821 A3 2.12390 -0.00003 -0.00008 -0.00016 -0.00024 2.12366 A4 2.06789 -0.00003 -0.00008 -0.00012 -0.00020 2.06769 A5 2.18168 0.00002 0.00005 0.00004 0.00009 2.18178 A6 2.03361 0.00001 0.00002 0.00008 0.00011 2.03371 A7 1.94621 -0.00001 0.00000 -0.00009 -0.00008 1.94613 A8 1.94675 0.00000 -0.00005 0.00005 0.00000 1.94675 A9 1.94621 -0.00001 0.00000 -0.00009 -0.00009 1.94612 A10 1.87556 0.00001 0.00004 0.00003 0.00007 1.87562 A11 1.86956 0.00001 -0.00003 0.00008 0.00005 1.86961 A12 1.87555 0.00001 0.00004 0.00003 0.00006 1.87561 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D2 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D3 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D4 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D5 1.04431 0.00000 -0.00003 -0.00028 -0.00031 1.04400 D6 3.14138 0.00000 -0.00001 -0.00027 -0.00028 3.14110 D7 -1.04475 0.00000 0.00001 -0.00026 -0.00026 -1.04501 D8 -2.09728 0.00000 -0.00003 -0.00029 -0.00032 -2.09761 D9 -0.00022 0.00000 -0.00001 -0.00028 -0.00029 -0.00051 D10 2.09683 0.00000 0.00001 -0.00027 -0.00027 2.09657 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-1.435374D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0901 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5122 -DE/DX = 0.0 ! ! R6 R(6,7) 1.097 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0943 -DE/DX = 0.0 ! ! R8 R(6,9) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3791 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9305 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.6905 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.4816 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0013 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.5172 -DE/DX = 0.0 ! ! A7 A(4,6,7) 111.5098 -DE/DX = 0.0 ! ! A8 A(4,6,8) 111.5406 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.5097 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4614 -DE/DX = 0.0 ! ! A11 A(7,6,9) 107.118 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.4611 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9998 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0006 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0002 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9995 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 59.8348 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 179.9877 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -59.8599 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -120.1656 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -0.0127 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 120.1398 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900968 -0.199468 -0.000033 2 1 0 -2.430781 -1.181668 -0.000120 3 1 0 -3.987554 -0.184328 -0.000002 4 6 0 -2.184740 0.925271 0.000031 5 1 0 -2.713703 1.878380 0.000114 6 6 0 -0.674002 0.991561 0.000006 7 1 0 -0.249697 0.496899 -0.882431 8 1 0 -0.317230 2.026055 -0.000148 9 1 0 -0.249681 0.497162 0.882582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088940 0.000000 3 H 1.086692 1.848845 0.000000 4 C 1.333424 2.121256 2.116920 0.000000 5 H 2.086270 3.073099 2.424348 1.090055 0.000000 6 C 2.525455 2.794494 3.516012 1.512191 2.224146 7 H 2.879720 2.890188 3.900555 2.169477 2.959510 8 H 3.410081 3.841430 4.284516 2.167791 2.401019 9 H 2.879866 2.890473 3.900652 2.169476 2.959378 6 7 8 9 6 C 0.000000 7 H 1.097005 0.000000 8 H 1.094287 1.766720 0.000000 9 H 1.097005 1.765013 1.766717 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283243 -0.225051 -0.000034 2 1 0 -1.302803 -1.313815 -0.000121 3 1 0 -2.247953 0.275185 -0.000003 4 6 0 -0.139093 0.459742 0.000031 5 1 0 -0.185114 1.548825 0.000113 6 6 0 1.241313 -0.157672 0.000005 7 1 0 1.399108 -0.789990 -0.882432 8 1 0 2.023661 0.607440 -0.000149 9 1 0 1.399240 -0.789762 0.882581 --------------------------------------------------------------------- Rotational constants (GHZ): 46.4951152 9.1992109 8.0645066 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18659 -10.17957 -10.17207 -0.77736 -0.67971 Alpha occ. eigenvalues -- -0.54938 -0.45946 -0.41663 -0.40807 -0.36742 Alpha occ. eigenvalues -- -0.33974 -0.24796 Alpha virt. eigenvalues -- 0.02129 0.10990 0.13219 0.15136 0.18470 Alpha virt. eigenvalues -- 0.19107 0.20100 0.28858 0.34946 0.49729 Alpha virt. eigenvalues -- 0.52751 0.54768 0.58748 0.61556 0.68148 Alpha virt. eigenvalues -- 0.68206 0.76133 0.78027 0.86124 0.87338 Alpha virt. eigenvalues -- 0.88923 0.91717 0.94320 0.96084 1.11842 Alpha virt. eigenvalues -- 1.22983 1.30191 1.42659 1.48760 1.70997 Alpha virt. eigenvalues -- 1.80083 1.88372 1.94015 2.11324 2.13226 Alpha virt. eigenvalues -- 2.18130 2.20763 2.27889 2.48492 2.51373 Alpha virt. eigenvalues -- 2.74816 2.85655 4.10652 4.19256 4.39843 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.990963 0.373869 0.366182 0.694318 -0.043484 -0.047086 2 H 0.373869 0.579267 -0.044186 -0.041535 0.006061 -0.009499 3 H 0.366182 -0.044186 0.568652 -0.023741 -0.008577 0.005158 4 C 0.694318 -0.041535 -0.023741 4.767024 0.374962 0.379775 5 H -0.043484 0.006061 -0.008577 0.374962 0.597034 -0.057048 6 C -0.047086 -0.009499 0.005158 0.379775 -0.057048 5.095465 7 H -0.006592 0.001994 -0.000076 -0.031904 0.003645 0.374009 8 H 0.003987 0.000072 -0.000183 -0.024183 -0.005466 0.371520 9 H -0.006591 0.001992 -0.000076 -0.031903 0.003644 0.374006 7 8 9 1 C -0.006592 0.003987 -0.006591 2 H 0.001994 0.000072 0.001992 3 H -0.000076 -0.000183 -0.000076 4 C -0.031904 -0.024183 -0.031903 5 H 0.003645 -0.005466 0.003644 6 C 0.374009 0.371520 0.374006 7 H 0.555190 -0.030499 -0.029144 8 H -0.030499 0.565376 -0.030501 9 H -0.029144 -0.030501 0.555193 Mulliken atomic charges: 1 1 C -0.325564 2 H 0.131966 3 H 0.136847 4 C -0.062813 5 H 0.129229 6 C -0.486298 7 H 0.163376 8 H 0.149877 9 H 0.163379 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056751 2 H 0.000000 3 H 0.000000 4 C 0.066416 5 H 0.000000 6 C -0.009665 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 197.7729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3416 Y= 0.0045 Z= 0.0000 Tot= 0.3416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9266 YY= -18.6602 ZZ= -21.2466 XY= 0.0457 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6845 YY= 0.9509 ZZ= -1.6354 XY= 0.0457 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7652 YYY= 0.4297 ZZZ= 0.0003 XYY= -0.1781 XXY= 0.7534 XXZ= 0.0000 XZZ= 1.8913 YZZ= -0.7651 YYZ= -0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.7235 YYYY= -51.3831 ZZZZ= -28.5226 XXXY= -0.2709 XXXZ= -0.0012 YYYX= 0.9109 YYYZ= -0.0004 ZZZX= -0.0007 ZZZY= -0.0012 XXYY= -38.7603 XXZZ= -37.4019 YYZZ= -13.8077 XXYZ= -0.0005 YYXZ= -0.0005 ZZXY= -0.9797 N-N= 7.043382433722D+01 E-N=-4.130347447200D+02 KE= 1.166816748309D+02 1\1\GINC-INTELLIMAC4\FOpt\RB3LYP\6-31G(d)\C3H6\AURELIE\19-Feb-2009\0\\ # opt freq b3lyp/6-31g(d) geom=connectivity\\Propene en dft 6-21G* fre q+opt\\0,1\C,-2.9009675058,-0.1994683375,-0.0000327843\H,-2.4307814346 ,-1.1816677368,-0.0001198588\H,-3.9875543345,-0.184328162,-0.000001852 9\C,-2.1847396971,0.9252706573,0.0000314339\H,-2.7137025193,1.87838010 04,0.0001143626\C,-0.6740023118,0.9915609109,0.0000056795\H,-0.2496971 16,0.4968994402,-0.8824308983\H,-0.3172296789,2.0260548551,-0.00014842 83\H,-0.249680532,0.4971620525,0.8825823966\\Version=IA32M-G03RevE.01\ State=1-A\HF=-117.9042417\RMSD=5.947e-09\RMSF=1.672e-05\Thermal=0.\Dip ole=0.1193718,0.0617815,0.0000114\PG=C01 [X(C3H6)]\\@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 19 18:06:05 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ------------------------------ Propene en dft 6-21G* freq+opt ------------------------------ Redundant internal coordinates taken from checkpoint file: aurelie_opt+freq_dft2_propene.chk Charge = 0 Multiplicity = 1 C,0,-2.9009675058,-0.1994683375,-0.0000327843 H,0,-2.4307814346,-1.1816677368,-0.0001198588 H,0,-3.9875543345,-0.184328162,-0.0000018529 C,0,-2.1847396971,0.9252706573,0.0000314339 H,0,-2.7137025193,1.8783801004,0.0001143626 C,0,-0.6740023118,0.9915609109,0.0000056795 H,0,-0.249697116,0.4968994402,-0.8824308983 H,0,-0.3172296789,2.0260548551,-0.0001484283 H,0,-0.249680532,0.4971620525,0.8825823966 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0867 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0901 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5122 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.097 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0943 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.3791 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.9305 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.6905 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.4816 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.0013 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 116.5172 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 111.5098 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 111.5406 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 111.5097 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 107.4614 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 107.118 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 107.4611 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9998 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0006 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0002 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.9995 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 59.8348 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 179.9877 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) -59.8599 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) -120.1656 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) -0.0127 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) 120.1398 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900968 -0.199468 -0.000033 2 1 0 -2.430781 -1.181668 -0.000120 3 1 0 -3.987554 -0.184328 -0.000002 4 6 0 -2.184740 0.925271 0.000031 5 1 0 -2.713703 1.878380 0.000114 6 6 0 -0.674002 0.991561 0.000006 7 1 0 -0.249697 0.496899 -0.882431 8 1 0 -0.317230 2.026055 -0.000148 9 1 0 -0.249681 0.497162 0.882582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088940 0.000000 3 H 1.086692 1.848845 0.000000 4 C 1.333424 2.121256 2.116920 0.000000 5 H 2.086270 3.073099 2.424348 1.090055 0.000000 6 C 2.525455 2.794494 3.516012 1.512191 2.224146 7 H 2.879720 2.890188 3.900555 2.169477 2.959510 8 H 3.410081 3.841430 4.284516 2.167791 2.401019 9 H 2.879866 2.890473 3.900652 2.169476 2.959378 6 7 8 9 6 C 0.000000 7 H 1.097005 0.000000 8 H 1.094287 1.766720 0.000000 9 H 1.097005 1.765013 1.766717 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283243 -0.225051 -0.000034 2 1 0 -1.302803 -1.313815 -0.000121 3 1 0 -2.247953 0.275185 -0.000003 4 6 0 -0.139093 0.459742 0.000031 5 1 0 -0.185114 1.548825 0.000113 6 6 0 1.241313 -0.157672 0.000005 7 1 0 1.399108 -0.789990 -0.882432 8 1 0 2.023661 0.607440 -0.000149 9 1 0 1.399240 -0.789762 0.882581 --------------------------------------------------------------------- Rotational constants (GHZ): 46.4951152 9.1992109 8.0645066 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.4338243372 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the checkpoint file: aurelie_opt+freq_dft2_propene.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3160895. SCF Done: E(RB+HF-LYP) = -117.904241688 A.U. after 1 cycles Convg = 0.2119D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 57 NOA= 12 NOB= 12 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 2187499. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 6 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.74D-15 Conv= 1.00D-12. Inverted reduced A of dimension 143 with in-core refinement. Isotropic polarizability for W= 0.000000 30.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18659 -10.17957 -10.17207 -0.77736 -0.67971 Alpha occ. eigenvalues -- -0.54938 -0.45946 -0.41662 -0.40807 -0.36742 Alpha occ. eigenvalues -- -0.33974 -0.24796 Alpha virt. eigenvalues -- 0.02129 0.10990 0.13219 0.15136 0.18470 Alpha virt. eigenvalues -- 0.19107 0.20100 0.28858 0.34946 0.49729 Alpha virt. eigenvalues -- 0.52751 0.54768 0.58748 0.61556 0.68148 Alpha virt. eigenvalues -- 0.68206 0.76133 0.78027 0.86124 0.87338 Alpha virt. eigenvalues -- 0.88923 0.91717 0.94320 0.96084 1.11842 Alpha virt. eigenvalues -- 1.22983 1.30191 1.42659 1.48760 1.70997 Alpha virt. eigenvalues -- 1.80083 1.88372 1.94015 2.11324 2.13226 Alpha virt. eigenvalues -- 2.18130 2.20763 2.27889 2.48492 2.51373 Alpha virt. eigenvalues -- 2.74816 2.85655 4.10652 4.19256 4.39843 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.990963 0.373869 0.366182 0.694318 -0.043484 -0.047086 2 H 0.373869 0.579267 -0.044186 -0.041535 0.006061 -0.009499 3 H 0.366182 -0.044186 0.568652 -0.023741 -0.008577 0.005158 4 C 0.694318 -0.041535 -0.023741 4.767024 0.374962 0.379775 5 H -0.043484 0.006061 -0.008577 0.374962 0.597034 -0.057048 6 C -0.047086 -0.009499 0.005158 0.379775 -0.057048 5.095465 7 H -0.006592 0.001994 -0.000076 -0.031904 0.003645 0.374009 8 H 0.003987 0.000072 -0.000183 -0.024183 -0.005466 0.371520 9 H -0.006591 0.001992 -0.000076 -0.031903 0.003644 0.374006 7 8 9 1 C -0.006592 0.003987 -0.006591 2 H 0.001994 0.000072 0.001992 3 H -0.000076 -0.000183 -0.000076 4 C -0.031904 -0.024183 -0.031903 5 H 0.003645 -0.005466 0.003644 6 C 0.374009 0.371520 0.374006 7 H 0.555190 -0.030499 -0.029144 8 H -0.030499 0.565376 -0.030501 9 H -0.029144 -0.030501 0.555193 Mulliken atomic charges: 1 1 C -0.325564 2 H 0.131966 3 H 0.136847 4 C -0.062813 5 H 0.129229 6 C -0.486298 7 H 0.163376 8 H 0.149877 9 H 0.163379 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056751 2 H 0.000000 3 H 0.000000 4 C 0.066416 5 H 0.000000 6 C -0.009665 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.107699 2 H 0.015328 3 H 0.014430 4 C 0.081418 5 H -0.009776 6 C 0.078896 7 H -0.026014 8 H -0.020565 9 H -0.026018 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.077941 2 H 0.000000 3 H 0.000000 4 C 0.071642 5 H 0.000000 6 C 0.006299 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 197.7729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3416 Y= 0.0045 Z= 0.0000 Tot= 0.3416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9266 YY= -18.6602 ZZ= -21.2466 XY= 0.0457 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6845 YY= 0.9509 ZZ= -1.6354 XY= 0.0457 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7652 YYY= 0.4297 ZZZ= 0.0003 XYY= -0.1781 XXY= 0.7534 XXZ= 0.0000 XZZ= 1.8913 YZZ= -0.7651 YYZ= -0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.7235 YYYY= -51.3831 ZZZZ= -28.5226 XXXY= -0.2709 XXXZ= -0.0012 YYYX= 0.9109 YYYZ= -0.0004 ZZZX= -0.0007 ZZZY= -0.0012 XXYY= -38.7603 XXZZ= -37.4019 YYZZ= -13.8077 XXYZ= -0.0005 YYXZ= -0.0005 ZZXY= -0.9797 N-N= 7.043382433722D+01 E-N=-4.130347435541D+02 KE= 1.166816744189D+02 Exact polarizability: 42.142 3.624 31.938 0.001 0.001 18.880 Approx polarizability: 56.906 9.205 44.019 0.001 0.002 25.088 Full mass-weighted force constant matrix: Low frequencies --- -215.4528 -13.2322 -0.0014 -0.0013 -0.0012 6.3655 Low frequencies --- 26.5955 415.0943 590.6296 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3922509 0.2522225 2.7262236 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -215.4171 415.0936 590.6289 Red. masses -- 1.0955 1.9885 1.3098 Frc consts -- 0.0300 0.2019 0.2692 IR Inten -- 0.5535 0.4248 11.5464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.16 0.06 0.00 0.00 0.00 0.05 2 1 0.00 0.00 0.28 -0.57 0.07 0.00 0.00 0.00 -0.38 3 1 0.00 0.00 -0.06 0.03 0.42 0.00 0.00 0.00 0.68 4 6 0.00 0.00 -0.07 0.01 -0.19 0.00 0.00 0.00 -0.16 5 1 0.00 0.00 -0.31 0.03 -0.19 0.00 0.00 0.00 0.36 6 6 0.00 0.00 0.01 0.14 0.07 0.00 0.00 0.00 0.02 7 1 0.22 0.40 -0.24 0.35 0.12 0.00 0.27 -0.08 0.13 8 1 0.00 0.00 0.53 -0.10 0.31 0.00 0.00 0.00 0.21 9 1 -0.22 -0.40 -0.24 0.34 0.12 0.00 -0.27 0.08 0.13 4 5 6 A A A Frequencies -- 925.3157 932.3403 982.3935 Red. masses -- 2.0287 1.3326 1.3319 Frc consts -- 1.0234 0.6825 0.7574 IR Inten -- 0.4598 30.7285 0.5791 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 0.00 0.00 0.00 0.17 0.03 0.07 0.00 2 1 -0.44 -0.03 0.00 0.00 0.00 -0.63 0.35 0.06 0.00 3 1 0.46 0.54 0.00 0.00 0.00 -0.74 -0.08 -0.16 0.00 4 6 0.11 -0.09 0.00 0.00 0.00 -0.04 0.04 -0.05 0.00 5 1 -0.09 -0.11 0.00 0.00 0.00 0.07 0.37 -0.04 0.00 6 6 -0.19 0.10 0.00 0.00 0.00 -0.02 -0.13 -0.06 0.00 7 1 -0.28 0.07 0.01 0.09 -0.05 0.03 0.28 0.11 -0.05 8 1 -0.14 0.03 0.00 0.00 0.00 0.04 -0.57 0.40 0.00 9 1 -0.28 0.07 -0.01 -0.09 0.05 0.03 0.28 0.11 0.05 7 8 9 A A A Frequencies -- 1024.3063 1067.2650 1185.5506 Red. masses -- 1.0526 1.4792 1.7344 Frc consts -- 0.6507 0.9927 1.4363 IR Inten -- 17.0871 0.1259 5.9595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.03 0.08 -0.07 0.00 2 1 0.00 0.00 0.56 0.00 0.00 -0.06 -0.36 -0.05 0.00 3 1 0.00 0.00 -0.33 0.00 0.00 0.07 0.27 0.32 0.00 4 6 0.00 0.00 -0.03 0.00 0.00 0.15 -0.09 0.16 0.00 5 1 0.00 0.00 0.68 0.00 0.00 -0.42 -0.43 0.15 0.00 6 6 0.00 0.00 -0.06 0.00 0.00 -0.14 0.01 -0.15 0.00 7 1 0.19 -0.11 0.06 0.48 -0.29 0.16 0.38 0.04 -0.07 8 1 0.00 0.00 0.11 0.00 0.00 0.29 -0.28 0.17 0.00 9 1 -0.19 0.11 0.06 -0.48 0.29 0.16 0.38 0.04 0.07 10 11 12 A A A Frequencies -- 1344.7093 1434.0877 1472.0963 Red. masses -- 1.2445 1.1827 1.2222 Frc consts -- 1.3259 1.4331 1.5604 IR Inten -- 0.6245 0.9412 1.8131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 2 1 -0.41 -0.11 0.00 -0.24 -0.01 0.00 0.58 -0.03 0.00 3 1 0.00 -0.02 0.00 -0.11 -0.19 0.00 0.33 0.61 0.00 4 6 -0.01 0.09 0.00 0.03 0.02 0.00 -0.12 -0.02 0.00 5 1 0.87 0.13 0.00 0.00 0.02 0.00 0.29 0.00 0.00 6 6 -0.01 0.02 0.00 0.10 -0.07 0.00 0.07 -0.01 0.00 7 1 0.05 0.00 0.03 -0.45 0.20 -0.26 -0.17 0.02 -0.06 8 1 0.06 -0.04 0.00 -0.34 0.37 0.00 -0.06 0.11 0.00 9 1 0.05 0.00 -0.03 -0.45 0.20 0.26 -0.17 0.02 0.06 13 14 15 A A A Frequencies -- 1521.9163 1523.8459 1731.0178 Red. masses -- 1.0512 1.0442 4.3489 Frc consts -- 1.4345 1.4286 7.6777 IR Inten -- 4.6189 5.1724 8.0073 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 0.32 0.18 0.00 2 1 -0.07 0.01 0.00 0.00 0.00 0.00 -0.46 0.24 0.00 3 1 0.00 -0.04 0.00 0.00 0.00 -0.01 0.03 -0.46 0.00 4 6 -0.01 0.02 0.00 0.00 0.00 0.02 -0.38 -0.15 0.00 5 1 -0.02 0.02 0.00 0.00 0.00 0.00 0.35 -0.17 0.00 6 6 0.04 0.03 0.00 0.00 0.00 0.06 0.05 0.01 0.00 7 1 -0.11 -0.50 0.34 0.43 0.22 -0.05 -0.02 0.05 -0.04 8 1 -0.31 0.36 0.00 0.00 0.00 -0.72 0.19 -0.12 0.00 9 1 -0.11 -0.50 -0.34 -0.43 -0.22 -0.05 -0.02 0.05 0.04 16 17 18 A A A Frequencies -- 3045.9037 3097.5593 3123.4119 Red. masses -- 1.0377 1.1010 1.0988 Frc consts -- 5.6723 6.2242 6.3158 IR Inten -- 22.2221 22.1063 14.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.04 0.00 3 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.06 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 5 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.27 0.00 6 6 -0.04 0.04 0.00 0.00 0.00 0.09 0.04 0.08 0.00 7 1 0.08 -0.36 -0.52 0.09 -0.42 -0.56 0.05 -0.15 -0.24 8 1 0.30 0.31 0.00 0.00 0.00 0.02 -0.61 -0.61 0.00 9 1 0.08 -0.36 0.52 -0.09 0.41 -0.56 0.05 -0.15 0.24 19 20 21 A A A Frequencies -- 3150.5357 3158.3296 3232.7390 Red. masses -- 1.0626 1.0900 1.1150 Frc consts -- 6.2142 6.4059 6.8654 IR Inten -- 26.1041 10.0592 23.6023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 0.02 0.04 0.00 -0.06 0.08 0.00 2 1 0.00 0.66 0.00 -0.01 -0.48 0.00 -0.02 -0.57 0.00 3 1 0.49 -0.27 0.00 -0.17 0.10 0.00 0.71 -0.37 0.00 4 6 0.01 -0.04 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 5 1 -0.02 0.46 0.00 -0.03 0.83 0.00 0.00 -0.14 0.00 6 6 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.04 0.05 -0.01 0.02 0.04 0.00 0.00 0.00 8 1 0.12 0.12 0.00 0.13 0.13 0.00 -0.01 -0.01 0.00 9 1 -0.01 0.04 -0.05 -0.01 0.02 -0.04 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 38.81572 196.18435 223.78817 X 0.99999 -0.00420 -0.00001 Y 0.00420 0.99999 -0.00007 Z 0.00001 0.00007 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.23141 0.44149 0.38703 Rotational constants (GHZ): 46.49512 9.19921 8.06451 1 imaginary frequencies ignored. Zero-point vibrational energy 209101.5 (Joules/Mol) 49.97647 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 597.23 849.78 1331.32 1341.43 1413.44 (Kelvin) 1473.75 1535.55 1705.74 1934.73 2063.33 2118.02 2189.70 2192.47 2490.55 4382.37 4456.69 4493.89 4532.91 4544.13 4651.18 Zero-point correction= 0.079643 (Hartree/Particle) Thermal correction to Energy= 0.083183 Thermal correction to Enthalpy= 0.084127 Thermal correction to Gibbs Free Energy= 0.055051 Sum of electronic and zero-point Energies= -117.824599 Sum of electronic and thermal Energies= -117.821058 Sum of electronic and thermal Enthalpies= -117.820114 Sum of electronic and thermal Free Energies= -117.849191 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.198 11.122 61.197 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 22.060 Vibrational 50.421 5.161 2.001 Vibration 1 0.778 1.437 0.909 Vibration 2 0.948 1.052 0.466 Q Log10(Q) Ln(Q) Total Bot 0.476834D-25 -25.321633 -58.305214 Total V=0 0.204799D+12 11.311329 26.045297 Vib (Bot) 0.301099D-36 -36.521290 -84.093379 Vib (Bot) 1 0.424592D+00 -0.372028 -0.856626 Vib (Bot) 2 0.255248D+00 -0.593037 -1.365518 Vib (V=0) 0.129322D+01 0.111671 0.257132 Vib (V=0) 1 0.115596D+01 0.062941 0.144928 Vib (V=0) 2 0.106138D+01 0.025872 0.059573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.147775D+05 4.169601 9.600861 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000756 -0.000045639 -0.000000619 2 1 0.000000006 0.000006594 -0.000000220 3 1 -0.000007769 0.000021056 0.000000179 4 6 -0.000006660 0.000012107 -0.000000147 5 1 -0.000018229 -0.000008261 0.000000781 6 6 0.000061111 0.000014767 -0.000000935 7 1 -0.000012047 0.000002140 0.000002170 8 1 -0.000005323 -0.000005892 -0.000000186 9 1 -0.000011844 0.000003129 -0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061111 RMS 0.000016717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033693 RMS 0.000012579 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00243 0.01953 0.03183 0.03898 0.05994 Eigenvalues --- 0.06091 0.10831 0.11215 0.12329 0.12667 Eigenvalues --- 0.14518 0.14785 0.17964 0.31955 0.33354 Eigenvalues --- 0.33861 0.34777 0.35295 0.35760 0.36376 Eigenvalues --- 0.641291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.002425 Eigenvector: 1 R1 0.00000 R2 0.00000 R3 0.00000 R4 0.00000 R5 0.00001 R6 0.00312 R7 0.00000 R8 -0.00312 A1 0.00000 A2 0.00000 A3 0.00000 A4 0.00000 A5 0.00000 A6 0.00000 A7 -0.00471 A8 0.00000 A9 0.00472 A10 -0.00996 A11 0.00000 A12 0.00996 D1 0.01366 D2 0.02981 D3 0.01021 D4 0.02636 D5 0.40504 D6 0.38911 D7 0.40504 D8 0.42091 D9 0.40498 D10 0.42091 Angle between quadratic step and forces= 50.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018649 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00001 0.00000 -0.00003 -0.00003 2.05777 R2 2.05355 0.00001 0.00000 0.00002 0.00002 2.05358 R3 2.51981 0.00002 0.00000 0.00004 0.00004 2.51985 R4 2.05990 0.00000 0.00000 0.00001 0.00001 2.05991 R5 2.85763 0.00003 0.00000 0.00011 0.00011 2.85774 R6 2.07304 -0.00001 0.00000 -0.00003 -0.00003 2.07301 R7 2.06790 -0.00001 0.00000 -0.00003 -0.00003 2.06787 R8 2.07304 -0.00001 0.00000 -0.00002 -0.00002 2.07302 A1 2.03120 0.00002 0.00000 0.00015 0.00015 2.03135 A2 2.12809 0.00001 0.00000 0.00013 0.00013 2.12822 A3 2.12390 -0.00003 0.00000 -0.00028 -0.00028 2.12362 A4 2.06789 -0.00003 0.00000 -0.00021 -0.00021 2.06768 A5 2.18168 0.00002 0.00000 0.00011 0.00011 2.18179 A6 2.03361 0.00001 0.00000 0.00010 0.00010 2.03371 A7 1.94621 -0.00001 0.00000 -0.00011 -0.00011 1.94611 A8 1.94675 0.00000 0.00000 0.00000 0.00000 1.94675 A9 1.94621 -0.00001 0.00000 -0.00011 -0.00011 1.94610 A10 1.87556 0.00001 0.00000 0.00008 0.00008 1.87564 A11 1.86956 0.00001 0.00000 0.00009 0.00009 1.86965 A12 1.87555 0.00001 0.00000 0.00006 0.00006 1.87561 D1 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D2 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D3 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D4 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D5 1.04431 0.00000 0.00000 -0.00024 -0.00024 1.04408 D6 3.14138 0.00000 0.00000 -0.00021 -0.00021 3.14117 D7 -1.04475 0.00000 0.00000 -0.00020 -0.00020 -1.04495 D8 -2.09728 0.00000 0.00000 -0.00025 -0.00025 -2.09753 D9 -0.00022 0.00000 0.00000 -0.00022 -0.00022 -0.00044 D10 2.09683 0.00000 0.00000 -0.00021 -0.00021 2.09662 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000475 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-1.687266D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0901 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5122 -DE/DX = 0.0 ! ! R6 R(6,7) 1.097 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0943 -DE/DX = 0.0 ! ! R8 R(6,9) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3791 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9305 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.6905 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.4816 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0013 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.5172 -DE/DX = 0.0 ! ! A7 A(4,6,7) 111.5098 -DE/DX = 0.0 ! ! A8 A(4,6,8) 111.5406 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.5097 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4614 -DE/DX = 0.0 ! ! A11 A(7,6,9) 107.118 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.4611 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9998 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0006 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0002 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9995 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 59.8348 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 179.9877 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -59.8599 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -120.1656 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -0.0127 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 19 18:08:36 2009.